Crystallography Open Database

Information card for entry 7119696

7119695 << 7119696 >> 7119697

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Coordinates	7119696.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H16 Cl O8 S4
Calculated formula	C28 H16 Cl O8 S4
SMILES	c12cc(c(cc1c1c(c3ccccc3s1)s2)O)O.[O-]Cl(=O)(=O)=O.c12cc(c(cc1c1c(c3ccccc3s1)s2)O)O
Title of publication	Improved stability of a metallic state in benzothienobenzothiophene-based molecular conductors: an effective increase of dimensionality with hydrogen bonds.
Authors of publication	Higashino, Toshiki; Ueda, Akira; Yoshida, Junya; Mori, Hatsumi
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2017
Journal volume	53
Journal issue	24
Pages of publication	3426 - 3429
a	29.418 ± 0.016 Å
b	6.652 ± 0.004 Å
c	13.84 ± 0.008 Å
α	90°
β	110.708 ± 0.008°
γ	90°
Cell volume	2533 ± 3 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.0784
Weighted residual factors for all reflections included in the refinement	0.1675
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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